2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol

C27H35N9O3S — CID 155185929

About 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol

2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol (PubChem CID 155185929) has the molecular formula C27H35N9O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol
• PubChem CID: 155185929
• Molecular Formula: C27H35N9O3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol
• SMILES: Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(O)cn5)CC4)c(S(=O)C(C)(C)C)cc23)c1C
• InChI: InChI=1S/C27H35N9O3S/c1-17-18(2)33-34-24(17)32-25-20-12-23(40(38)27(3,4)5)22(13-21(20)30-16-31-25)39-11-10-35-6-8-36(9-7-35)26-28-14-19(37)15-29-26/h12-16,37H,6-11H2,1-5H3,(H2,30,31,32,33,34)
• InChIKey: HPIZMROOODAYCO-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 145.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol?

The IUPAC name of 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol (CID 155185929) is 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol.

What is the SMILES notation for 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol?

The canonical SMILES for 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol is Cc1[nH]nc(Nc2ncnc3cc(OCCN4CCN(c5ncc(O)cn5)CC4)c(S(=O)C(C)(C)C)cc23)c1C.

What is the InChIKey of 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol?

The InChIKey is HPIZMROOODAYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3S/c1-17-18(2)33-34-24(17)32-25-20-12-23(40(38)27(3,4)5)22(13-21(20)30-16-31-25)39-11-10-35-6-8-36(9-7-35)26-28-14-19(37)15-29-26/h12-16,37H,6-11H2,1-5H3,(H2,30,31,32,33,34).

What are the key properties of 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol?

2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol has a molecular weight of 565.70 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-tert-butylsulfinyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-ol is sourced from PubChem (CID 155185929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).